6-(1,8-Dihydroxy-6-methylnaphthalen-2-yl)-5-hydroxy-2-methylnaphthalene-1,4-dione
PubChem CID: 86103922
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| Compound Synonyms | DTXSID201179420, 93236-43-2, 1,1a(2),8a(2)-Trihydroxy-6,6a(2)-dimethyl[2,2a(2)-binaphthalene]-5,8-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CC(C3CCC4CCCCC4C3)CCC12 |
| Np Classifier Class | Bisnaphthalenes, Naphthoquinones |
| Deep Smiles | CcccO)ccc6)cccc6O))cccccc6O))C=O)C=CC6=O))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CC(C3CCC4CCCCC4C3)CCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(1,8-dihydroxy-6-methylnaphthalen-2-yl)-5-hydroxy-2-methylnaphthalene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H16O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2cc(-c3ccc4ccccc4c3)ccc21 |
| Inchi Key | AUDXGGMYRPKMIO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ebenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, cO |
| Compound Name | 6-(1,8-Dihydroxy-6-methylnaphthalen-2-yl)-5-hydroxy-2-methylnaphthalene-1,4-dione |
| Exact Mass | 360.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H16O5/c1-10-7-12-3-4-13(21(26)18(12)16(23)8-10)14-5-6-15-19(22(14)27)17(24)9-11(2)20(15)25/h3-9,23,26-27H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CC4=O)C)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
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